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Stars2,509
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Global Org. Rank 8,028 (Top 3 %)
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Registered about 7 years ago
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Most used languagesPython68.5 %Jupyter Notebook25.9 %Perl3.7 %C1.9 %
Top repositories
1
selfies
Robust representation of semantically constrained graphs, in particular for molecules in chemistryPython
654
2
chemical_vae
Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and TensorflowPython
482
3
ORGANIC
Code repo for optimizing distributions of molecules.Jupyter Notebook
130
4
stoned-selfies
This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIESJupyter Notebook
119
5
GA
Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical spacePython
94
6
phoenics
Phoenics: Bayesian optimization for efficient experiment planningPython
88
7
olympus
Olympus: a benchmarking framework for noisy optimization and experiment planningJupyter Notebook
82
8
JANUS
Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"Python
75
9
Tartarus
A Benchmarking Platform for Realistic And Practical Inverse Molecular DesignPython
68
10
ChemOS
Python
60
11
gryffin
Python
51
12
group-selfies
Jupyter Notebook
50
13
qtorch
qTorch (Quantum Tensor Contraction Handler) https://arxiv.org/abs/1709.03636 -> for quantum simulation using tensor networksC
48
14
DiffiQult
A fully autodifferentiable and variational HFPython
41
15
funsies
funsies is a lightweight workflow engine 🔧Python
40
16
gpHSP
Code to build a probabilistic predictive model for HSPJupyter Notebook
35
17
atlas
A brain for self-driving laboratoriesPython
25
18
Theseus
Conceptual understanding through efficient inverse-design of quantum optical experiments
25
19
SCILLA
Automated discovery of superconducting circuitsPython
25
20
Computer-vision-for-the-chemistry-lab
Use convolutional neural net to detect segment and classify material phases and vessels in chemistry lab and other setting involving materials in mostly transparent vesselsPython
23
21
Pasithea
Deep Molecular DreamingPython
22
22
assessing_mol_prediction_confidence
https://arxiv.org/abs/2102.11439
20
23
QNODE
Quantum dynamics latent neural odePython
19
24
xtb-gaussian
A wrapper to run xtb inside Gaussian.Perl
18
25
dionysus
For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital Discovery: https://pubs.rsc.org/en/content/articlehtml/2023/dd/d2dd00146bPython
18
26
golem
Golem: an algorithm for robust experiment and process optimizationJupyter Notebook
16
27
selfies_tutorial
Jupyter Notebook
14
28
Beyond-Molecular-Structure-ML-for-OPV-Materials-Devices
Python
13
29
kraken
Code to compute electronic and steric features to create a database of ligands and their propertiesPython
12
30
Meta-VQE
Meta-VQE data and examples repositoryJupyter Notebook
9
31
gemini
scalable multi-fidelity machine learningPython
9
32
molar
Molar is a database management to make it easy to store experiment whether computational or notPython
9
33
curiosity
Python
9
34
da_for_polymers
Augmenting Polymer Datasets via Iterative RearrangementPython
9
35
gp_redox_rxn
Code repo for redox potentials with GPsJupyter Notebook
8
36
long-acting-injectables
Code and results for Machine Learning Models to Accelerate the Design of Polymeric Long-Acting InjectablesJupyter Notebook
8
37
cheapocrest
Conformer generation on the cheap.Perl
8
38
acdc_laser
Python
8
39
iacta
Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"Python
7
40
chimera
Chimera: hierarchy-based multi-objective optimizationPython
6
41
gryffin-known-constraints
Results for Bayesian optimization with known experimental and design constraints for chemistry applicationsJupyter Notebook
6
42
Organic-molcules-with-inverted-gaps
Code and data for organic molecules with inverted singlet-triplet gaps.
6
43
atlas-unknown-constraints
Unknown constraints in Bayesian optimization benchmark with AtlasJupyter Notebook
5
44
routescore
For working on the RouteScore/subway maps project code.Python
5
45
Artificial-Design-of-Organic-Emitters
Code and data for "Artificial Design of Organic Emitters via a Genetic Algorithm Enhanced by a Deep Neural Network".Python
4
46
Semantic-segmentation-of-materials-and-vessels-in-chemistry-lab-using-FCN
Given an image find the region of vessels/container and the material inside it. Assign one or class per pixel using fully convolutional net (FCN)) for semantic segmentation.Python
4
47
quantum-generative-models
Python
4
48
kreed
Code for Reflection-Equivariant Diffusion for 3D Structure Determination from Isotopologue Rotational Spectra in Natural AbundanceJupyter Notebook
3
49
Instance-segmentation-of-images-of-materials-in-transparent-vessels-using-GES-net-
Hierarchical instance aware segmentation of materials in vessels in chemistry lab setting using generator evaluator selector netPython
3
50
MERMES
Multimodal Reaction Mining pipeline for ElectroSynthesis: extract reaction information from figuresPython
3
51
QIPA
Jupyter Notebook
2
52
mission_control
MissionControl: a workflow library.Python
2
53
waveflow
Boundary-conditioned normalizing flows for electronic structures.Python
2
54
jobman
A library for managing job submissions.Python
1
55
chemspyd
1
56
CompositeMS
Python
1
57
Rational-design-of-organic-molecules-with-inverted-gaps
Code and data for "Rational Design of Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet".
1
58
electrode-polishing
Python
1
59
DELFI
Python
1